CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6259_p0 (2738)

Formula C₇H₁₀N₄O₂

MW 182.18

InChIKey LIRGSTWGMWYHBN-TVNKGWMHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.29

logP 0.2947

PSA 115.12

MR 45.4956

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.29798

PM7_Total_Energy_ev -2330.35203

PM7_Electronic_Energy_ev -12675.22659

PM7_Dipole_Debye 0.89679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 202.95

PM7_COSMO_Volue_cubic_ang 212.44

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 2.707793610100342

OPENEYE_Name (2~{S})-2-amino-3-(2-aminopyrimidin-4-yl)propanoic acid

SMILES c1cnc(nc1CC(C(=O)O)N)N

Canonical_SMILES N[C@H](C(=O)O)Cc1ccnc(n1)N

InChI 1/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/f/h12H,9H2

InChI_3D 1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/t5-/m0/s1

AuxInfo 1/1/N:1,2,6,3,7,5,4,11,10,8,9,12,13/E:(12,13)/F:1,2,6,3,7,5,4,11,10,8,9,13,12/rA:23cCCCCCCCNNNNOOHHHHHHHHHH/rB:d1;s1;;;s3;s5s6;s2d4;d3s4;s4;s7;d5;s5;s1;s2;s6;s6;s7;s10;s10;s11;s11;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-.1326,-2.4976,0;.0014,-3.9976,0;1.7334,-3.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,-1.4976,0;.3674,-1.4976,0;1.3674,-2.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;-.3826,-2.9306,0;-.3826,-2.0646,0;1.7334,-4.4976,0;

Duplicates ChEBI6259_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p0.sdf

Formula	C₇H₁₀N₄O₂
MW	182.18
InChIKey	LIRGSTWGMWYHBN-TVNKGWMHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.29
logP	0.2947
PSA	115.12
MR	45.4956
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.29798
PM7_Total_Energy_ev	-2330.35203
PM7_Electronic_Energy_ev	-12675.22659
PM7_Dipole_Debye	0.89679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	202.95
PM7_COSMO_Volue_cubic_ang	212.44
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	2.707793610100342
OPENEYE_Name	(2~{S})-2-amino-3-(2-aminopyrimidin-4-yl)propanoic acid
SMILES	c1cnc(nc1CC(C(=O)O)N)N
Canonical_SMILES	N[C@H](C(=O)O)Cc1ccnc(n1)N
InChI	1/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/f/h12H,9H2
InChI_3D	1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/t5-/m0/s1
AuxInfo	1/1/N:1,2,6,3,7,5,4,11,10,8,9,12,13/E:(12,13)/F:1,2,6,3,7,5,4,11,10,8,9,13,12/rA:23cCCCCCCCNNNNOOHHHHHHHHHH/rB:d1;s1;;;s3;s5s6;s2d4;d3s4;s4;s7;d5;s5;s1;s2;s6;s6;s7;s10;s10;s11;s11;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-1.4976,0;.8674,-2.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-.1326,-2.4976,0;.0014,-3.9976,0;1.7334,-3.9976,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,-1.4976,0;.3674,-1.4976,0;1.3674,-2.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;-.3826,-2.9306,0;-.3826,-2.0646,0;1.7334,-4.4976,0;
Duplicates	ChEBI6259_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6259_p0.sdf